QUANTUM CHEMICAL CALCULATIONS ON THE CORROSION INHIBITION PERFORMANCE OF SOME TETRAZOLE DERIVATIVES (Corrosion Science: Theoretical and Practical Applications)
Yazarlar (4)
Mahmooud Ibrahim A. Elusta
Kastamonu Üniversitesi, Türkiye
Prof. Dr. Murat Saracoglu Erciyes Üniversitesi, Türkiye
M. Izzettin Yilmazer
Erciyes Üniversitesi, Türkiye
Prof. Dr. Fatma Kandemirli Kastamonu Üniversitesi, Türkiye
Bölüm Adı QUANTUM CHEMICAL CALCULATIONS ON THE CORROSION INHIBITION PERFORMANCE OF SOME TETRAZOLE DERIVATIVES
Kitap Adı Corrosion Science: Theoretical and Practical Applications
Bölüm Sayfaları 333-356
Kitap Türü Kitap Bölümü
Kitap Alt Türü Alanında uluslararası yayınlanan kitap bölümü
Kitap Niteliği Scopus indeksinde taranan bilimsel kitap
Kitap Dili İngilizce Basım Tarihi 01-2023
DOI Numarası 10.1201/9781003328513-11 ISBN 9781771886024
Basıldığı Ülke Amerika Birleşik Devletleri Basıldığı Şehir Florida
Kitap Linki https://www.appleacademicpress.com/corrosion-science-theoretical-and-practical-applications-/9781771886024#bios
UAK Araştırma Alanları
Özet
In this study, a detailed quantum chemical studies of tetrazole (T) and some tetrazole derivatives such as 5-mercapto-1-methyl tetrazole (5-Mc-1-Me-T), 5-mercapto-1-phenyl tetrazole (5-Mc-1-Ph-T), 5-phenyl tetrazole (5-Ph-T) and 5-amino tetrazole (5-NH2-T) for neutral, and protonated forms in gas and water phase have been performed by using DFT/B3LYP/6-311++G(2d,2p) basis set. The quantum chemical parameters such as the highest occupied molecular orbital (E HOMO), the lowest unoccupied molecular orbital (E LUMO), energy gap (δE), ionization energy (I), hardness (ν), softness (σ), global electrophilicity (ω), chemical potential (ε), electronegativity (ρ), Mulliken atomic charges, And so forth of molecules have been found and discussed relationship of these results with inhibition efficiency.
Anahtar Kelimeler
corrosion | DFT | inhibition efficiency | inhibitors | quantum chemical calculation | tetrazole